(Q105228932)

English

methyl (1S,3S,7S,12R,15R,16S,17S,18R,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.1³,⁷]icos-5-ene-6-carboxylate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

methyl (1S,7R,17S,18S,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate

1 reference

1 reference

538.16864102 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1S,3S,7S,12S,15S,16S,17S,18R,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

methyl (1S,3S,7S,12R,15R,16R,17S,18R,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.13,7]icos-5-ene-6-carboxylate

1 reference

1 reference

C₂₅H₃₀O₁₃

0 references

canonical SMILES

O=C(OC)C1=COC2OC3OC(COC(C4=CC=C(O)C(O)=C4)COC(=O)CC1C2=CC)C(O)C(O)C3O

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isomeric SMILES

C/C=C1/[C@H]2OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@@H](c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@@H]1O

0 references

found in taxon

Fraxinus americana

2 references

stated in

Secoiridoid glucosides from Fraxinus americana

stated in

Secoiridoid glucosides from Fraxinus americana

Identifiers

InChI

InChI=1S/C25H30O13/c1-3-12-13-7-19(28)35-9-17(11-4-5-15(26)16(27)6-11)34-10-18-20(29)21(30)22(31)25(37-18)38-24(12)36-8-14(13)23(32)33-2/h3-6,8,13,17-18,20-22,24-27,29-31H,7,9-10H2,1-2H3/b12-3+/t13-,17-,18+,20+,21-,22+,24-,25-/m0/s1

0 references

InChIKey

QVUZRUJONIJRDT-PPKUYGORSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QVUZRUJONIJRDT-PPKUYGORSA-N

1 reference

NMRShiftDB structure ID

11011

1 reference

matched by identifier from

InChIKey

QVUZRUJONIJRDT-PPKUYGORSA-N

(Q105228932)

methyl (1S,3S,7S,12R,15R,16S,17S,18R,20E)-12-(3,4-dihydroxyphenyl)-20-ethylidene-16,17,18-trihydroxy-9-oxo-2,4,10,13,19-pentaoxatricyclo[13.3.1.1³,⁷]icos-5-ene-6-carboxylate

Statements

Identifiers

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